CID 399475

Nsc710326

Structural Information

Molecular Formula
C18H15BrN4O2S
SMILES
CN=C(N=NC1=C(NC2=CC=CC=C21)O)SCC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H15BrN4O2S/c1-20-18(26-10-15(24)11-6-8-12(19)9-7-11)23-22-16-13-4-2-3-5-14(13)21-17(16)25/h2-9,21,25H,10H2,1H3
InChIKey
VRELBKWRSBTVLV-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-2-oxoethyl] N-[(2-hydroxy-1H-indol-3-yl)imino]-N'-methylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.00992 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.01720 182.9
[M+Na]+ 452.99914 193.6
[M-H]- 429.00264 193.3
[M+NH4]+ 448.04374 198.5
[M+K]+ 468.97308 180.3
[M+H-H2O]+ 413.00718 179.9
[M+HCOO]- 475.00812 202.5
[M+CH3COO]- 489.02377 226.5
[M+Na-2H]- 450.98459 187.6
[M]+ 430.00937 205.5
[M]- 430.01047 205.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.